Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_11) - 70eV, Positive (HMDB0036397)
Spectrum Details
| HMDB ID: | HMDB0036397 |
|---|---|
| Compound Name: | Labadoside |
| Derivative IUPAC Name: | Not Available |
| Derivative SMILES: | CC(=O)C1=C(C)C(C2=C(C)C(C(C)=O)=C(O)C3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=CC=C23)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=C1O |
| Derivative InChIKey: | Not Available |
| Spectrum Type: | Predicted GC-MS Spectrum - Labadoside GC-MS (TMS_2_11) - 70eV, Positive |
| Splash Key: | Not Available |
| Notes: | This is a predicted spectrum, and it should only be used as a guide. Further evidence is required to confirm identification. |
Spectrum View
Experimental Conditions
| Ionization Mode: | Positive |
|---|---|
| Ionization Energy: | 70 eV |
| Chromatography Type: | Gas Chromatography Column (GC) |
| Instrument Type: | Single quadrupole, spectrum predicted by CFM-ID(EI) |
| Mass Resolution: | 0.0001 Da |
| Molecular Formula: | C38H42O16 |
| Molecular Weight (Monoisotopic Mass): | 754.2473 Da |
| Derivative Type: | TMS_2_11 |
Notes
Predicted by CFMID-EI, 70eV, fully TMS-derivatized (structure: CC(=O)C1=C(C)C(C2=C(C)C(C(C)=O)=C(O)C3=C(O[C@@H]4O[C@H](CO[Si](C)(C)C)[C@@H](O)[C@H](O[Si](C)(C)C)[C@H]4O)C=CC=C23)=C2C=CC=C(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)C2=C1O)
Documentation
| Document Description | Download | File Size |
|---|---|---|
| List of m/z values for the spectrum (TXT) | Download file | 748 Bytes |
| mzML formatted file (MZML) | Download file | 4.66 KB |
References
Not Available